CAS RN: 85607-73-4
3-(2-propyn-1-yloxy)Benzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS85607-73-4
- Purity/Analytical Methods: >99.0%
85607-73-4 / 3-prop-2-ynoxybenzoic acid
Basic Information
CAS
85607-73-4
Multi CAS
No
Molecular Formula
C10H8O3
Molecular Weight
176.170000
Exact Mass
176.047344
InChI
InChI=1S/C10H8O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h1,3-5,7H,6H2,(H,11,12)
InChIKey
HERILFFCDZRBMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.73
TPSA
46.53
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
2.1
Consensus LogP
1.58
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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